3-[2-amino-4-methyl-6-(2-phenylmorpholin-4-yl)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 553978
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CC(OCC1)c1ccccc1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCOC(C1)c1ccccc1)N
• InChI: InChI=1S/C18H22N4O3/c1-12-14(7-8-16(23)24)17(21-18(19)20-12)22-9-10-25-15(11-22)13-5-3-2-4-6-13/h2-6,15H,7-11H2,1H3,(H,23,24)(H2,19,20,21)
• InChIKey: XFUZATRFRKZVOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-4-methyl-6-(2-phenylmorpholin-4-yl)pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 3-[2-amino-4-methyl-6-(2-phenylmorpholin-4-yl)pyrimidin-5-yl]propanoic acid
• 别名: 3-[2-amino-4-methyl-6-(2-phenylmorpholin-4-yl)pyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8768628
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.22542202
• LogD (pH = 7.4): 0.0927061
• Log P: 0.21680768
• 摩尔折射率: 95.9682 cm^3
• 极化性: 35.55704 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.13
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5